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ENAMINE-ZINC03332925

 MMsINC code: MMs01377894
Type: Neutral
Formula: C21H23N5OS
SMILES:   s1c2nc(nc(NCC(N(C)C)c3occc3)c2c(C)c1C)-c1cccnc1
InChI:   InChI=1/C21H23N5OS/c1-13-14(2)28-21-18(13)20(24-19(25-21)15-7-5-9-22-11-15)23-12-16(26(3)4)17-8-6-10-27-17/h5-11,16H,12H2,1-4H3,(H,23,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.515 g/mol  logS: -5.97913  SlogP: 4.77344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710871  Sterimol/B1: 3.61871  Sterimol/B2: 3.74734  Sterimol/B3: 4.39438
  Sterimol/B4: 10.9034  Sterimol/L: 14.7883 
 
 Surface and Volume Properties
  Accessible surface: 657.127  Positive charged surface: 430.344  Negative charged surface: 216.616  Volume: 378.875
  Hydrophobic surface: 604.46  Hydrophilic surface: 52.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01377895
ENAMINE-ZINC03332925